2-[[(2,6-dichlorophenyl)-phenyldiazenylmethylidene]amino]benzoic acid

C20H13Cl2N3O2 — CID 71375860

IUPAC2-[[(2,6-dichlorophenyl)-phenyldiazenylmethylidene]amino]benzoic acid
SMILESO=C(O)c1ccccc1/N=C(\N=N\c1ccccc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C20H13Cl2N3O2/c21-15-10-6-11-16(22)18(15)19(25-24-13-7-2-1-3-8-13)23-17-12-5-4-9-14(17)20(26)27/h1-12H,(H,26,27)/b23-19-,25-24+
InChIKeySHWHTQHABYDREE-WSESLVOBSA-N
MW398.25 g/mol
LogP6.55
Rot. Bonds4

About 2-[[(2,6-dichlorophenyl)-phenyldiazenylmethylidene]amino]benzoic acid

2-[[(2,6-dichlorophenyl)-phenyldiazenylmethylidene]amino]benzoic acid (PubChem CID 71375860) has the molecular formula C20H13Cl2N3O2 and a molecular weight of 398.25 g/mol. Its IUPAC name is 2-[[(2,6-dichlorophenyl)-phenyldiazenylmethylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(2,6-dichlorophenyl)-phenyldiazenylmethylidene]amino]benzoic acid
PubChem CID71375860
Molecular FormulaC20H13Cl2N3O2
Molecular Weight398.25 g/mol
Exact Mass397.04
IUPAC Name2-[[(2,6-dichlorophenyl)-phenyldiazenylmethylidene]amino]benzoic acid
SMILESO=C(O)c1ccccc1/N=C(\N=N\c1ccccc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C20H13Cl2N3O2/c21-15-10-6-11-16(22)18(15)19(25-24-13-7-2-1-3-8-13)23-17-12-5-4-9-14(17)20(26)27/h1-12H,(H,26,27)/b23-19-,25-24+
InChIKeySHWHTQHABYDREE-WSESLVOBSA-N
XLogP6.55
TPSA74.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.25
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2,6-dichlorophenyl)-phenyldiazenylmethylidene]amino]benzoic acid?
The IUPAC name of 2-[[(2,6-dichlorophenyl)-phenyldiazenylmethylidene]amino]benzoic acid (CID 71375860) is 2-[[(2,6-dichlorophenyl)-phenyldiazenylmethylidene]amino]benzoic acid.
What is the SMILES notation for 2-[[(2,6-dichlorophenyl)-phenyldiazenylmethylidene]amino]benzoic acid?
The canonical SMILES for 2-[[(2,6-dichlorophenyl)-phenyldiazenylmethylidene]amino]benzoic acid is O=C(O)c1ccccc1/N=C(\N=N\c1ccccc1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[[(2,6-dichlorophenyl)-phenyldiazenylmethylidene]amino]benzoic acid?
The InChIKey is SHWHTQHABYDREE-WSESLVOBSA-N. The full InChI is InChI=1S/C20H13Cl2N3O2/c21-15-10-6-11-16(22)18(15)19(25-24-13-7-2-1-3-8-13)23-17-12-5-4-9-14(17)20(26)27/h1-12H,(H,26,27)/b23-19-,25-24+.
What are the key properties of 2-[[(2,6-dichlorophenyl)-phenyldiazenylmethylidene]amino]benzoic acid?
2-[[(2,6-dichlorophenyl)-phenyldiazenylmethylidene]amino]benzoic acid has a molecular weight of 398.25 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,6-dichlorophenyl)-phenyldiazenylmethylidene]amino]benzoic acid is sourced from PubChem (CID 71375860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).